Ethion_CONF75_gas

Title:	Ethion_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384167
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H22O4P2S4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Ethion_CONF75_gas
S	-0.703282	-1.230859	0.860884
S	0.342182	1.634932	0.541079
S	-3.733690	0.215068	1.418231
S	3.136121	-0.138544	1.359904
P	-2.613128	-0.689218	0.157808
P	2.196391	0.845644	0.001219
O	-2.382995	0.150833	-1.172927
O	-3.092103	-2.116567	-0.397631
O	1.835390	0.053385	-1.341282
O	2.940995	2.137081	-0.587540
C	-0.231517	0.324235	1.655986
C	-1.595780	-0.315178	-2.278147
C	-3.949915	-2.989858	0.347988
C	2.826561	-0.731306	-2.019771
C	3.858414	2.917934	0.188859
C	-1.190064	0.878673	-3.105985
C	-3.220839	-3.717446	1.455239
C	2.133732	-1.862124	-2.739022
C	3.173818	3.765965	1.236588
H	-1.087173	0.733332	2.195962
H	0.558646	0.083188	2.366769
H	-0.709507	-0.839320	-1.913428
H	-2.192802	-1.018531	-2.862729
H	-4.789272	-2.417682	0.749054
H	-4.340136	-3.692246	-0.387972
H	3.360986	-0.085009	-2.719612
H	3.549472	-1.123810	-1.299881
H	4.595149	2.257155	0.651584
H	4.373520	3.543277	-0.539586
H	-0.619292	0.542217	-3.972005
H	-2.058407	1.427964	-3.468119
H	-0.562230	1.555549	-2.529542
H	-3.896384	-4.436904	1.918789
H	-2.357005	-4.263134	1.076283
H	-2.881770	-3.032195	2.231324
H	2.871609	-2.468433	-3.264413
H	1.605247	-2.505163	-2.036068
H	1.421205	-1.491982	-3.476434
H	2.401833	4.399311	0.800990
H	2.718691	3.155273	2.015495
H	3.912039	4.412399	1.712027

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.809162
S1	P5	2.105992
S2	C11	1.813856
S2	P6	2.086268
S3	P5	1.913651
S4	P6	1.922952
P5	O7	1.590441
P5	O8	1.604760
P6	O10	1.602773
P6	O9	1.600095
O7	C12	1.434707
O8	C13	1.433327
O9	C14	1.434750
O10	C15	1.433243
C11	H21	1.089804
C11	H20	1.091367
C12	H22	1.092348
C12	C16	1.508377
C12	H23	1.092189
C13	H24	1.092135
C13	H25	1.089614
C13	C17	1.512263
C14	H27	1.093115
C14	C18	1.508669
C14	H26	1.092285
C15	H28	1.092484
C15	H29	1.089505
C15	C19	1.511808
C16	H30	1.090401
C16	H31	1.089441
C16	H32	1.088404
C17	H35	1.089424
C17	H33	1.090348
C17	H34	1.089767
C18	H36	1.090004
C18	H38	1.090173
C18	H37	1.089468
C19	H41	1.090362
C19	H39	1.089419
C19	H40	1.089395

Total SCF energy

	Value	Units
Total Energy	-2932.90544074	Eh
Nuclear Repulsion	2737.38859161	Eh
Electronic Energy	-5670.29403235	Eh
One Electron Energy	-9496.80177759	Eh
Two Electron Energy	3826.50774524	Eh
Potential Energy	-5858.71792540	Eh
Kinetic Energy	2925.81248466	Eh
Virial Ratio	2.00242427
Dispersion correction	-0.023423912	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.23217	-6.31660	0.91557
y	-4.98075	4.51227	-0.46848
z	-12.61744	11.53380	-1.08364
μ [Debye]			3.79744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2932.90544074	Eh
Final Single Point Energy	-2932.92886465
Nuclear Repulsion	2737.38859161	Eh
Dispersion correction	-0.023423912	Eh

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